7-chloro-4-[4-[(1E,3E)-5-[4-(7-chloroquinolin-4-yl)piperazin-1-ium-1-ylidene]-1,5-bis(4-fluorophenyl)penta-1,3-dienyl]piperazin-1-yl]quinoline tetrafluoroborate

C43H37BCl2F6N6 — CID 56589555

IUPAC7-chloro-4-[4-[(1E,3E)-5-[4-(7-chloroquinolin-4-yl)piperazin-1-ium-1-ylidene]-1,5-bis(4-fluorophenyl)penta-1,3-dienyl]piperazin-1-yl]quinoline tetrafluoroborate
SMILESF[B-](F)(F)F.Fc1ccc(C(/C=C/C=C(\c2ccc(F)cc2)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)=[N+]2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1
InChIInChI=1S/C43H37Cl2F2N6.BF4/c44-32-8-14-36-38(28-32)48-18-16-42(36)52-24-20-50(21-25-52)40(30-4-10-34(46)11-5-30)2-1-3-41(31-6-12-35(47)13-7-31)51-22-26-53(27-23-51)43-17-19-49-39-29-33(45)9-15-37(39)43;2-1(3,4)5/h1-19,28-29H,20-27H2;/q+1;-1
InChIKeyIBJJFFXQVVBHLW-UHFFFAOYSA-N
MW833.52 g/mol
LogP10.41
Rot. Bonds7

About 7-chloro-4-[4-[(1E,3E)-5-[4-(7-chloroquinolin-4-yl)piperazin-1-ium-1-ylidene]-1,5-bis(4-fluorophenyl)penta-1,3-dienyl]piperazin-1-yl]quinoline tetrafluoroborate

7-chloro-4-[4-[(1E,3E)-5-[4-(7-chloroquinolin-4-yl)piperazin-1-ium-1-ylidene]-1,5-bis(4-fluorophenyl)penta-1,3-dienyl]piperazin-1-yl]quinoline tetrafluoroborate (PubChem CID 56589555) has the molecular formula C43H37BCl2F6N6 and a molecular weight of 833.52 g/mol. Its IUPAC name is 7-chloro-4-[4-[(1E,3E)-5-[4-(7-chloroquinolin-4-yl)piperazin-1-ium-1-ylidene]-1,5-bis(4-fluorophenyl)penta-1,3-dienyl]piperazin-1-yl]quinoline tetrafluoroborate.

Molecular Properties

Compound Name7-chloro-4-[4-[(1E,3E)-5-[4-(7-chloroquinolin-4-yl)piperazin-1-ium-1-ylidene]-1,5-bis(4-fluorophenyl)penta-1,3-dienyl]piperazin-1-yl]quinoline tetrafluoroborate
PubChem CID56589555
Molecular FormulaC43H37BCl2F6N6
Molecular Weight833.52 g/mol
Exact Mass832.25
IUPAC Name7-chloro-4-[4-[(1E,3E)-5-[4-(7-chloroquinolin-4-yl)piperazin-1-ium-1-ylidene]-1,5-bis(4-fluorophenyl)penta-1,3-dienyl]piperazin-1-yl]quinoline tetrafluoroborate
SMILESF[B-](F)(F)F.Fc1ccc(C(/C=C/C=C(\c2ccc(F)cc2)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)=[N+]2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1
InChIInChI=1S/C43H37Cl2F2N6.BF4/c44-32-8-14-36-38(28-32)48-18-16-42(36)52-24-20-50(21-25-52)40(30-4-10-34(46)11-5-30)2-1-3-41(31-6-12-35(47)13-7-31)51-22-26-53(27-23-51)43-17-19-49-39-29-33(45)9-15-37(39)43;2-1(3,4)5/h1-19,28-29H,20-27H2;/q+1;-1
InChIKeyIBJJFFXQVVBHLW-UHFFFAOYSA-N
XLogP10.41
TPSA38.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.52
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[4-[(1E,3E)-5-[4-(7-chloroquinolin-4-yl)piperazin-1-ium-1-ylidene]-1,5-bis(4-fluorophenyl)penta-1,3-dienyl]piperazin-1-yl]quinoline tetrafluoroborate?
The IUPAC name of 7-chloro-4-[4-[(1E,3E)-5-[4-(7-chloroquinolin-4-yl)piperazin-1-ium-1-ylidene]-1,5-bis(4-fluorophenyl)penta-1,3-dienyl]piperazin-1-yl]quinoline tetrafluoroborate (CID 56589555) is 7-chloro-4-[4-[(1E,3E)-5-[4-(7-chloroquinolin-4-yl)piperazin-1-ium-1-ylidene]-1,5-bis(4-fluorophenyl)penta-1,3-dienyl]piperazin-1-yl]quinoline tetrafluoroborate.
What is the SMILES notation for 7-chloro-4-[4-[(1E,3E)-5-[4-(7-chloroquinolin-4-yl)piperazin-1-ium-1-ylidene]-1,5-bis(4-fluorophenyl)penta-1,3-dienyl]piperazin-1-yl]quinoline tetrafluoroborate?
The canonical SMILES for 7-chloro-4-[4-[(1E,3E)-5-[4-(7-chloroquinolin-4-yl)piperazin-1-ium-1-ylidene]-1,5-bis(4-fluorophenyl)penta-1,3-dienyl]piperazin-1-yl]quinoline tetrafluoroborate is F[B-](F)(F)F.Fc1ccc(C(/C=C/C=C(\c2ccc(F)cc2)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)=[N+]2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1.
What is the InChIKey of 7-chloro-4-[4-[(1E,3E)-5-[4-(7-chloroquinolin-4-yl)piperazin-1-ium-1-ylidene]-1,5-bis(4-fluorophenyl)penta-1,3-dienyl]piperazin-1-yl]quinoline tetrafluoroborate?
The InChIKey is IBJJFFXQVVBHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37Cl2F2N6.BF4/c44-32-8-14-36-38(28-32)48-18-16-42(36)52-24-20-50(21-25-52)40(30-4-10-34(46)11-5-30)2-1-3-41(31-6-12-35(47)13-7-31)51-22-26-53(27-23-51)43-17-19-49-39-29-33(45)9-15-37(39)43;2-1(3,4)5/h1-19,28-29H,20-27H2;/q+1;-1.
What are the key properties of 7-chloro-4-[4-[(1E,3E)-5-[4-(7-chloroquinolin-4-yl)piperazin-1-ium-1-ylidene]-1,5-bis(4-fluorophenyl)penta-1,3-dienyl]piperazin-1-yl]quinoline tetrafluoroborate?
7-chloro-4-[4-[(1E,3E)-5-[4-(7-chloroquinolin-4-yl)piperazin-1-ium-1-ylidene]-1,5-bis(4-fluorophenyl)penta-1,3-dienyl]piperazin-1-yl]quinoline tetrafluoroborate has a molecular weight of 833.52 g/mol, XLogP of 10.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[4-[(1E,3E)-5-[4-(7-chloroquinolin-4-yl)piperazin-1-ium-1-ylidene]-1,5-bis(4-fluorophenyl)penta-1,3-dienyl]piperazin-1-yl]quinoline tetrafluoroborate is sourced from PubChem (CID 56589555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).